4-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid

• ChemBase ID: 198634
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-11-13-6-5-12(24-2)10-15(13)25-18(23)14(11)7-8-16(20)19-9-3-4-17(21)22/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: FUYMABVHXNJBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid
• IUPAC Traditional name: 4-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164254544
• PubChem CID: 1753011

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.5924301
• Log P: 1.3099197
• Molar Refractivity: 89.7762 cm^3
• Polarizability: 34.73854 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 4.381307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16105272

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds